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CAS No.: | 17329-31-6 |
---|---|
Name: | 6-AMINO-3H-QUINAZOLIN-4-ONE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C8H7N3O |
Molecular Weight: | 161.163 |
Synonyms: | 4(1H)-Quinazolinone,6-amino- (9CI);6-Amino-3H-quinazolin-4-one;6-Amino-4(1H)-quinazolinone;6-Amino-4(3H)-quinazolinone;6-Amino-4-hydroxyquinazoline;6-Amino-4-quinazolinone;NSC 338202; |
Density: | 1.49 g/cm3 |
Melting Point: | 303 °C(Solv: water (7732-18-5)) |
Boiling Point: | 421.1 °C at 760 mmHg |
Flash Point: | 208.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 72.03000 |
LogP: | 1.49880 |
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The 6-Amino-3H-quinazolin-4-one, with cas registry number 17329-31-6, belongs to the following product categories: (1)pharmacetical; (2)API intermediates. It has the systematic name of 6-aminoquinazolin-4(1H)-one. And its IUPAC name is 6-amino-1H-quinazolin-4-one.
Physical properties about this chemical are: (1)ACD/LogP: -0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 12.28; (6)ACD/KOC (pH 7.4): 12.54; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 35.91 Å2; (11)Index of Refraction: 1.734; (12)Molar Refractivity: 43.18 cm3; (13)Molar Volume: 107.7 cm3; (14)Polarizability: 17.12×10-24cm3; (15)Surface Tension: 65 dyne/cm; (16)Enthalpy of Vaporization: 67.51 kJ/mol; (17)Vapour Pressure: 2.67E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\N=C/Nc1ccc(N)cc12
(2)InChI: InChI=1/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
(3)InChIKey: MAIZCACENPZNCN-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
(5)Std. InChIKey: MAIZCACENPZNCN-UHFFFAOYSA-N